Table 4 Global reactivity parameters.

From: Establishing FDA-approved oncology drugs as GPR176 inhibitor through homology modelling, molecular docking, MMGBSA, DFT, and molecular dynamics simulation

Name of the compound

Global reactivity parameters

Electronic potential (au)

Global hardness(au)

Global softness(au)

Electrophilicity (eV)

Fostamatinib

−0.1327

0.2128

4.6986

1.1256

Ticagrelor

−0.1296

0.1958

5.108

1.167

Vismodegib (control)

−0.1371

0.2378

4.2049

1.0757

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